GENERAL INFO
| Title: | /SiW Si00W03O10-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115054 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O10W3 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.01 |
| Elapsed | 0.53 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -94.8263 | eV |
| Kinetic Energy | 102.4739 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.8886 | eV |
| XC Energy | -91.4965 | eV |
| Solvation | -1.7730 | eV |
| Total Bonding Energy | -116.5105 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016361 |
| Orthogonalized Fragments: | 0.00012434073203 |
| SCF: | 0.00014073075290 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.84147197 | 0.30321312 | 1.83615165 | 2.04241674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.84028534 | 31.36220790 | 13.59875991 | -24.47207858 | 30.63073044 | 23.63179324 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.342607 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.577 | 35.571 | 60.956 | 142.103 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 40.241 | 42.018 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 49.027 | 54.989 | |
| G (kJ.mol-1 // kcal.mol-1) | -11240.5 // -2686.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 2.561514 | 1.952283 | 12.312657 |
| W | 4.200124 | 5.035199 | 11.135146 |
| W | 4.402023 | 8.285862 | 12.840276 |
| O | 3.576816 | 5.672708 | 9.654206 |
| O | 5.714480 | 4.294118 | 10.752855 |
| O | 3.996547 | 0.986936 | 12.378014 |
| O | 1.892687 | 2.013312 | 13.906024 |
| O | 4.527293 | 6.445733 | 12.353345 |
| O | 3.426921 | 9.137579 | 11.691542 |
| O | 6.071807 | 9.159371 | 12.880619 |
| O | 3.620205 | 8.394222 | 14.378544 |
| O | 2.987267 | 3.730112 | 11.770601 |
| O | 1.380395 | 1.076480 | 11.132892 |
| H | 0.421304 | 1.121363 | 11.337098 |
| H | 6.533407 | 9.219152 | 13.744726 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.561514 | 1.952283 | 12.312657 | 0.4361416E+07 |
| 2 | 4.200124 | 5.035199 | 11.135146 | 0.4361415E+07 |
| 3 | 4.402023 | 8.285862 | 12.840276 | 0.4361416E+07 |
| 4 | 3.576816 | 5.672708 | 9.654206 | 0.3193913E+03 |
| 5 | 5.714480 | 4.294118 | 10.752855 | 0.3193910E+03 |
| 6 | 3.996547 | 0.986936 | 12.378014 | 0.3193768E+03 |
| 7 | 1.892687 | 2.013312 | 13.906024 | 0.3193844E+03 |
| 8 | 4.527293 | 6.445733 | 12.353345 | 0.3187703E+03 |
| 9 | 3.426921 | 9.137579 | 11.691542 | 0.3193770E+03 |
| 10 | 6.071807 | 9.159371 | 12.880619 | 0.3187177E+03 |
| 11 | 3.620205 | 8.394222 | 14.378544 | 0.3193848E+03 |
| 12 | 2.987267 | 3.730112 | 11.770601 | 0.3187660E+03 |
| 13 | 1.380395 | 1.076480 | 11.132892 | 0.3187194E+03 |
| 14 | 0.421304 | 1.121363 | 11.337098 | 0.4518937E+00 |
| 15 | 6.533407 | 9.219152 | 13.744726 | 0.4519455E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.910177 | 1.493143 | 11.702251 | 0.1650147E+00 | 0.6361294E+00 | 0.1472497E+01 | 0.5377808E+01 | 0.1059175E+00 | 0.2485625E+00 | -0.3380926E+00 | -0.8953013E-01 |
| 17 | 2.200616 | 1.984086 | 13.178260 | 0.2493334E+00 | 0.8930692E+00 | 0.3328788E+01 | 0.7621298E+01 | 0.1405663E-01 | 0.4324426E+00 | -0.6416180E+00 | -0.2091753E+00 |
| 18 | 5.291879 | 8.747362 | 12.891197 | 0.1650706E+00 | 0.6369879E+00 | 0.1474823E+01 | 0.5373595E+01 | 0.1056419E+00 | 0.2487861E+00 | -0.3383252E+00 | -0.8953913E-01 |
| 19 | 3.562180 | 4.330524 | 11.472878 | 0.1552443E+00 | 0.6623724E+00 | 0.1407892E+01 | 0.4665201E+01 | 0.1221750E-01 | 0.2391496E+00 | -0.3127061E+00 | -0.7355649E-01 |
| 20 | 5.021924 | 4.633699 | 10.925099 | 0.2498311E+00 | 0.8894382E+00 | 0.3319896E+01 | 0.7677886E+01 | 0.1237260E-01 | 0.4327816E+00 | -0.6432036E+00 | -0.2104220E+00 |
| 21 | 3.339716 | 1.428017 | 12.350680 | 0.2483924E+00 | 0.8860787E+00 | 0.3278667E+01 | 0.7633165E+01 | 0.1514931E-01 | 0.4294958E+00 | -0.6374720E+00 | -0.2079761E+00 |
| 22 | 4.463115 | 7.308500 | 12.570602 | 0.1487059E+00 | 0.6389113E+00 | 0.1292206E+01 | 0.4501800E+01 | 0.1447040E-01 | 0.2263290E+00 | -0.2929302E+00 | -0.6660118E-01 |
| 23 | 3.975712 | 8.345874 | 13.673959 | 0.2494431E+00 | 0.8933604E+00 | 0.3332073E+01 | 0.7624402E+01 | 0.1393842E-01 | 0.4326992E+00 | -0.6420582E+00 | -0.2093591E+00 |
| 24 | 6.428041 | 9.203863 | 13.554473 | 0.3293141E+00 | -0.1763048E+01 | 0.6342652E+01 | -0.6138086E+01 | 0.2689543E-02 | 0.1570645E+00 | -0.7548911E+00 | -0.5978266E+00 |
| 25 | 3.871307 | 8.748727 | 12.218908 | 0.2483274E+00 | 0.8858587E+00 | 0.3276709E+01 | 0.7631731E+01 | 0.1524710E-01 | 0.4293363E+00 | -0.6372079E+00 | -0.2078716E+00 |
| 26 | 0.635115 | 1.113614 | 11.294843 | 0.3292375E+00 | -0.1761534E+01 | 0.6334663E+01 | -0.6140981E+01 | 0.2657617E-02 | 0.1571421E+00 | -0.7546676E+00 | -0.5975255E+00 |
| 27 | 3.863845 | 5.380252 | 10.329918 | 0.2499223E+00 | 0.8898629E+00 | 0.3323386E+01 | 0.7678890E+01 | 0.1234076E-01 | 0.4330255E+00 | -0.6435852E+00 | -0.2105597E+00 |
| 28 | 4.369732 | 5.795663 | 11.776329 | 0.1551139E+00 | 0.6604751E+00 | 0.1402114E+01 | 0.4672056E+01 | 0.1210116E-01 | 0.2386532E+00 | -0.3121877E+00 | -0.7353445E-01 |
| 29 | 2.799241 | 2.895627 | 12.021813 | 0.1488668E+00 | 0.6411177E+00 | 0.1298859E+01 | 0.4494400E+01 | 0.1496091E-01 | 0.2269129E+00 | -0.2935464E+00 | -0.6663350E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 6 | 1.730747 | 1.730819 | 21 |
| 2 | 17 | 1 | 7 | 1.729125 | 1.729194 | 21 |
| 3 | 29 | 1 | 12 | 1.906769 | 1.906961 | 23 |
| 4 | 16 | 1 | 13 | 1.885184 | 1.886417 | 23 |
| 5 | 27 | 2 | 4 | 1.728616 | 1.728684 | 21 |
| 6 | 20 | 2 | 5 | 1.728763 | 1.728833 | 21 |
| 7 | 28 | 2 | 8 | 1.892262 | 1.892488 | 23 |
| 8 | 19 | 2 | 12 | 1.891580 | 1.891796 | 23 |
| 9 | 22 | 3 | 8 | 1.907582 | 1.907784 | 23 |
| 10 | 25 | 3 | 9 | 1.730849 | 1.730921 | 21 |
| 11 | 18 | 3 | 10 | 1.884893 | 1.886142 | 23 |
| 12 | 23 | 3 | 11 | 1.728945 | 1.729015 | 21 |
| 13 | 24 | 10 | 15 | 0.981494 | 0.981727 | 17 |
| 14 | 26 | 13 | 14 | 0.981616 | 0.981847 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1737.71 |
| System | 167.47 |
| Elapsed | 1994.56 |
Report data
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